3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one

C13H18O3 — CID 18345685

IUPAC3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one
SMILESO=C1OCCC1C(O)CC1CC2C=CC1C2
InChIInChI=1S/C13H18O3/c14-12(11-3-4-16-13(11)15)7-10-6-8-1-2-9(10)5-8/h1-2,8-12,14H,3-7H2
InChIKeyTZGVPNBJFOYATB-UHFFFAOYSA-N
MW222.28 g/mol
LogP1.51
Rot. Bonds3

About 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one

3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one (PubChem CID 18345685) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one.

Molecular Properties

Compound Name3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one
PubChem CID18345685
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one
SMILESO=C1OCCC1C(O)CC1CC2C=CC1C2
InChIInChI=1S/C13H18O3/c14-12(11-3-4-16-13(11)15)7-10-6-8-1-2-9(10)5-8/h1-2,8-12,14H,3-7H2
InChIKeyTZGVPNBJFOYATB-UHFFFAOYSA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one?
The IUPAC name of 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one (CID 18345685) is 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one.
What is the SMILES notation for 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one?
The canonical SMILES for 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one is O=C1OCCC1C(O)CC1CC2C=CC1C2.
What is the InChIKey of 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one?
The InChIKey is TZGVPNBJFOYATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c14-12(11-3-4-16-13(11)15)7-10-6-8-1-2-9(10)5-8/h1-2,8-12,14H,3-7H2.
What are the key properties of 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one?
3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one has a molecular weight of 222.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bicyclo[2.2.1]hept-5-enyl)-1-hydroxyethyl]oxolan-2-one is sourced from PubChem (CID 18345685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).